What do Ted Cruz, Neil deGrasse Tyson and Goldman Sachs all have in common? They predict that the world's first trillionaire will make their innumerable fortune in space. While Cruz is not precisely sure how this will come to be, Tyson and Goldman Sachs believe that the gateway to this immense wealth is through mining asteroids. The reason why space mining is so sought after is due to what is happening here on Earth. Based on known terrestrial reserves and estimates of the growing consumption in countries, essential elements needed for modern industry and food production (such as lead, phosphorus and gold) could be exhausted within the next 60 years.

The molecular dipole moment ($\boldsymbol{\mu}$) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly from high-level quantum mechanical calculations, making it an ideal target for machine learning (ML). In this work, we choose to represent this quantity with a physically inspired ML model that captures two distinct physical effects: local atomic polarization is captured within the symmetry-adapted Gaussian process regression (SA-GPR) framework, which assigns a (vector) dipole moment to each atom, while movement of charge across the entire molecule is captured by assigning a partial (scalar) charge to each atom. The resulting "MuML" models are fitted together to reproduce molecular $\boldsymbol{\mu}$ computed using high-level coupled-cluster theory (CCSD) and density functional theory (DFT) on the QM7b dataset. The combined model shows excellent transferability when applied to a showcase dataset of larger and more complex molecules, approaching the accuracy of DFT at a small fraction of the computational cost. We also demonstrate that the uncertainty in the predictions can be estimated reliably using a calibrated committee model. The ultimate performance of the models depends, however, on the details of the system at hand, with the scalar model being clearly superior when describing large molecules whose dipole is almost entirely generated by charge separation. These observations point to the importance of simultaneously accounting for the local and non-local effects that contribute to $\boldsymbol{\mu}$; further, they define a challenging task to benchmark future models, particularly those aimed at the description of condensed phases.

This week, host Isaac Butler talks to documentary theater makers Jessica Blank and Erik Jensen, whose plays include The Exonerated, about the criminal justice system, and Coal Country, about the Upper Big Branch mine disaster in West Virginia. Blank and Jensen explain how documentary theater works, from interviews with subjects to the final product, where actors perform interview excerpts verbatim. After the interview, Isaac and co-host June Thomas discuss why documentary theater is such a great way to communicate important information to an audience. Send your questions about creativity and any other feedback to working@slate.com.

When you think of the words "data" and "mine", no doubt the idea of data mining comes first. However, just as much as we find value in mining the rich resources of data, so too can we apply the advanced techniques for dealing with data to real-world mining -- that is, extracting natural resources from the earth. The world is just as dependent on natural resources as it is data resources, so it makes sense to see how the evolving areas of artificial intelligence and machine learning have an impact on the world of mining and natural resource extraction. Mining has always been a dangerous profession, since extracting minerals, natural gas, petroleum, and other resources requires working in conditions that can be dangerous for human life. Increasingly, we are needing to go to harsher climates such as deep under the ocean or deep inside the earth to extract the resources we still need.

Researchers from U of T Engineering and Carnegie Mellon University are using electrolyzers like this one to convert waste CO2 into commercially valuable chemicals. Their latest catalyst, designed in part through the use of AI, is the most efficient in its class. Credit: Daria Perevezentsev / University of Toronto Engineering Researchers at University of Toronto Engineering and Carnegie Mellon University are using artificial intelligence (AI) to accelerate progress in transforming waste carbon into a commercially valuable product with record efficiency. They leveraged AI to speed up the search for the key material in a new catalyst that converts carbon dioxide (CO2) into ethylene -- a chemical precursor to a wide range of products, from plastics to dish detergent. The resulting electrocatalyst is the most efficient in its class.

When you think of the words "data" and "mine", no doubt the idea of data mining comes first. However, just as much as we find value in mining the rich resources of data, so too can we apply the advanced techniques for dealing with data to real-world mining -- that is, extracting natural resources from the earth. The world is just as dependent on natural resources as it is data resources, so it makes sense to see how the evolving areas of artificial intelligence and machine learning have an impact on the world of mining and natural resource extraction. Mining has always been a dangerous profession, since extracting minerals, natural gas, petroleum, and other resources requires working in conditions that can be dangerous for human life. Increasingly, we are needing to go to harsher climates such as deep under the ocean or deep inside the earth to extract the resources we still need.

Machine learning is employed at an increasing rate in the research field of quantum chemistry. While the majority of approaches target the investigation of chemical systems in their electronic ground state, the inclusion of light into the processes leads to electronically excited states and gives rise to several new challenges. Here, we survey recent advances for excited-state dynamics based on machine learning. In doing so, we highlight successes, pitfalls, challenges and future avenues for machine learning approaches for light-induced molecular processes. Keywords: machine learning, photodynamics, photochemistry, excited states, quantum chemistry, spin-orbit couplings, nonadiabatic couplings.

In recent years, researchers have become increasingly interested in outlying aspect mining. Outlying aspect mining is the task of finding a set of feature(s), where a given data object is different from the rest of the data objects. Remarkably few studies have been designed to address the problem of outlying aspect mining; therefore, little is known about outlying aspect mining approaches and their strengths and weaknesses among researchers. In this work, we have grouped existing outlying aspect mining approaches in three different categories. For each category, we have provided existing work that falls in that category and then provided their strengths and weaknesses in those categories. We also offer time complexity comparison of the current techniques since it is a crucial issue in the real-world scenario. The motive behind this paper is to give a better understanding of the existing outlying aspect mining techniques and how these techniques have been developed.

In 10 years, the circular economy will be the only economy, replacing wasteful linear economies, predicts Gartner. According to Gartner, circular economic business models encourage continuous reuse of materials to minimise waste and the demand for additional natural resource consumption. "The circular economy creates an ecosystem of materials," notes Sarah Watt, senior director analyst at Gartner. "What was previously viewed as waste now has value. However those ecosystems are complex, and include many interdependencies and feedback loops."

Researchers from U of T Engineering and Carnegie Mellon University are using electrolyzers like this one to convert waste CO2 into commercially valuable chemicals. Their latest catalyst, designed in part through the use of AI, is the most efficient in its class. Researchers at University of Toronto Engineering and Carnegie Mellon University are using artificial intelligence (AI) to accelerate progress in transforming waste carbon into a commercially valuable product with record efficiency. They leveraged AI to speed up the search for the key material in a new catalyst that converts carbon dioxide (CO2) into ethylene -- a chemical precursor to a wide range of products, from plastics to dish detergent. The resulting electrocatalyst is the most efficient in its class.